2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H28F2N6O4 — CID 155383522

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIInChI=1S/C26H28F2N6O4/c1-12(13-2-3-13)33-10-16-8-15(9-19(38-26(27)28)20(16)25(33)37)17-6-7-34-23(30-17)21(22(29)32-34)24(36)31-18(11-35)14-4-5-14/h6-9,12-14,18,26,35H,2-5,10-11H2,1H3,(H2,29,32)(H,31,36)/t12-,18-/m0/s1
InChIKeySHTQVEFWTQUXFU-SGTLLEGYSA-N
MW526.54 g/mol
LogP2.83
Rot. Bonds9

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155383522) has the molecular formula C26H28F2N6O4 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155383522
Molecular FormulaC26H28F2N6O4
Molecular Weight526.54 g/mol
Exact Mass526.21
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIInChI=1S/C26H28F2N6O4/c1-12(13-2-3-13)33-10-16-8-15(9-19(38-26(27)28)20(16)25(33)37)17-6-7-34-23(30-17)21(22(29)32-34)24(36)31-18(11-35)14-4-5-14/h6-9,12-14,18,26,35H,2-5,10-11H2,1H3,(H2,29,32)(H,31,36)/t12-,18-/m0/s1
InChIKeySHTQVEFWTQUXFU-SGTLLEGYSA-N
XLogP2.83
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155383522) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)F)c2C1=O.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SHTQVEFWTQUXFU-SGTLLEGYSA-N. The full InChI is InChI=1S/C26H28F2N6O4/c1-12(13-2-3-13)33-10-16-8-15(9-19(38-26(27)28)20(16)25(33)37)17-6-7-34-23(30-17)21(22(29)32-34)24(36)31-18(11-35)14-4-5-14/h6-9,12-14,18,26,35H,2-5,10-11H2,1H3,(H2,29,32)(H,31,36)/t12-,18-/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-(difluoromethoxy)-1-oxo-3H-isoindol-5-yl]-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155383522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).